Call hydrolysis function (still doesn't exist)

ReactionMechanismGenerator · Oct 10, 2024 · 1ab020a · 1ab020a
1 parent 829d584
commit 1ab020a
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py
@@ -286,6 +286,14 @@ def execute_incore(self):
                                      )
                 tsg.tok()
 
+            if rxn.family == 'hydrolysis':
+                tsg = TSGuess(method='Heuristics')
+                tsg.tic()
+                xyzs = hydrolysis(arc_reaction=rxn,
+                                  rmg_reactions=reaction_list,
+                                  )
+                tsg.tok()
+
             for method_index, xyz in enumerate(xyzs):
                 unique = True
                 for other_tsg in rxn.ts_species.ts_guesses: